3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride

C13H20ClN3O — CID 119906487

IUPAC3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
SMILESCl.NC(=O)c1cccc(CN2CCCNCC2)c1
InChIInChI=1S/C13H19N3O.ClH/c14-13(17)12-4-1-3-11(9-12)10-16-7-2-5-15-6-8-16;/h1,3-4,9,15H,2,5-8,10H2,(H2,14,17);1H
InChIKeyNKNULTXVDUTFRF-UHFFFAOYSA-N
MW269.78 g/mol
LogP1.00
Rot. Bonds3

About 3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride

3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride (PubChem CID 119906487) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
PubChem CID119906487
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
SMILESCl.NC(=O)c1cccc(CN2CCCNCC2)c1
InChIInChI=1S/C13H19N3O.ClH/c14-13(17)12-4-1-3-11(9-12)10-16-7-2-5-15-6-8-16;/h1,3-4,9,15H,2,5-8,10H2,(H2,14,17);1H
InChIKeyNKNULTXVDUTFRF-UHFFFAOYSA-N
XLogP1.00
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]benzamide
CID 62839603
1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119417788
[3-(piperazin-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 10755739
3-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide
CID 65362431
3-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzamide
CID 62839609
1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119416822
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzamide;hydrochloride
CID 119927575
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906053
3-[(3-aminopyrrolidin-1-yl)methyl]benzamide;hydrochloride
CID 119917602
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperazin-1-ylmethanone;dihydrochloride
CID 119402312

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride?
The IUPAC name of 3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride (CID 119906487) is 3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride is Cl.NC(=O)c1cccc(CN2CCCNCC2)c1.
What is the InChIKey of 3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride?
The InChIKey is NKNULTXVDUTFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O.ClH/c14-13(17)12-4-1-3-11(9-12)10-16-7-2-5-15-6-8-16;/h1,3-4,9,15H,2,5-8,10H2,(H2,14,17);1H.
What are the key properties of 3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride?
3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride has a molecular weight of 269.78 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 119906487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).